Export molecular basis set

src/python/basis_set/export_basis_set.hpp

@@ -0,0 +1,28 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/basis_sets/molecular_basis_set.hpp>
+
+namespace simde {
+
+inline void export_molecular_basis_set(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(MolecularBasisSet, m);
+}
+
+} // namespace simde

src/python/module.cpp

@@ -14,6 +14,7 @@
  * limitations under the License.
  */
 
+#include "basis_set/export_basis_set.hpp"
 #include "energy/export_energy.hpp"
 #include "export_simde.hpp"
 
@@ -24,6 +25,7 @@ PYBIND11_MODULE(simde, m) {
       "PySimDE: Python bindings for the Simulation development environment";
 
     export_energy(m);
+    export_molecular_basis_set(m);
 }
 
 } // namespace simde

tests/python/unit_tests/basis_set/__init__.py

@@ -0,0 +1,14 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+

tests/python/unit_tests/basis_set/test_basis_set.py

@@ -0,0 +1,23 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import simde
+import pluginplay
+import unittest
+
+class TestEnergy(unittest.TestCase):
+    def test_molecular_basis_set_pt(self):
+        pt = simde.MolecularBasisSet()
+        self.assertIn('Molecule', pt.inputs())
+        self.assertIn('Molecular Basis Set', pt.results())